NP-MRD: Showing NP-Card for (6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid (NP0327543)

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Record Information

Version

1.0

Created at

2022-09-12 10:12:58 UTC

Updated at

2022-09-12 10:12:59 UTC

NP-MRD ID

NP0327543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

Description

CHEMBL444416 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid is found in Daedalea quercina and Ganoderma applanatum. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on CHEMBL444416 (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212132D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122212132D          

 41 44  0  0  1  0            999 V2000
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   -0.8400   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -3.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5419   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -2.5851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2025   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -3.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -3.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9645   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7040   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1052    0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    3.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    2.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.7459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3872   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -5.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 13 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)C(=C)C(C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19,21-22,26-27H,2,9-18H2,1,3-8H3,(H,36,37)(H,39,40)/t19-,21?,22-,26+,27-,32-,33-,34+/m1/s1

> <INCHI_KEY>
LJDYIANNVNRBHB-DAACNWGDSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.42900909895458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(2S,5R,7R,11R,14R,15R)-5-[(2-carboxyacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

> <JCHEM_LOGP>
6.653421199666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.68087506243876

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0697660434415575

> <JCHEM_PKA_STRONGEST_BASIC>
-5.647247176743079

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
155.90090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(2S,5R,7R,11R,14R,15R)-5-[(2-carboxyacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.767 -11.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.767  -9.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.433  -8.735   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.433  -7.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.099  -9.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.234  -8.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.568  -9.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.234  -7.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.011  -6.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.536  -4.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.004  -4.826   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.378  -3.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.035  -3.681   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.541  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.017  -5.466   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.987  -6.610   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.480  -6.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.800  -7.797   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.572  -2.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.048  -4.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.078  -3.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.108  -2.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.633  -0.568   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.663   0.576   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.187   2.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.681   2.361   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.218   3.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.742   4.650   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.772   5.795   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.235   4.970   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.126  -0.248   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.703   1.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.820   0.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.096  -1.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.589  -1.072   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.559  -2.217   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.100  -8.735   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.100  -7.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.434  -9.505   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.768  -8.735   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.434 -11.045   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   36                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   11   18                                             
CONECT   18   17                                                            
CONECT   19   14   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   19   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   13                                                       
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

(6R)-6-[(2S,5R,7R,11R,14R,15R)-5-[(2-carboxyacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

Traditional Name

(6R)-6-[(2S,5R,7R,11R,14R,15R)-5-[(2-carboxyacetyl)oxy]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)C(=C)C(C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19,21-22,26-27H,2,9-18H2,1,3-8H3,(H,36,37)(H,39,40)/t19-,21?,22-,26+,27-,32-,33-,34+/m1/s1

InChI Key

LJDYIANNVNRBHB-DAACNWGDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daedalea quercina	LOTUS Database	35616633
Ganoderma applanatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Oxosteroid
14-alpha-methylsteroid
Steroid
Tricarboxylic acid or derivatives
Gamma-keto acid
1,3-dicarbonyl compound
Alpha-branched alpha,beta-unsaturated-ketone
Keto acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.65	ChemAxon
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.9 m³·mol⁻¹	ChemAxon
Polarizability	64.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24686031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12019184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
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LOTUS database [Link]

Showing NP-Card for (6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid (NP0327543)

MOL for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

3D MOL for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

3D SDF for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

3D-SDF for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

PDB for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

3D PDB for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

SMILES for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

INCHI for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

Structure for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)

3D Structure for NP0327543 ((6r)-6-[(1r,3ar,5ar,7r,9as,11ar)-7-[(2-carboxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid)